3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

C24H28N6O3 — CID 654016

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C24H28N6O3/c1-32-20-10-9-17-12-18(24(31)25-22(17)13-20)14-29(15-21-8-5-11-33-21)16-23-26-27-28-30(23)19-6-3-2-4-7-19/h5,8-13,19H,2-4,6-7,14-16H2,1H3,(H,25,31)
InChIKeyJWLTXKASOAYFAT-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.82
Rot. Bonds8

About 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 654016) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID654016
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C24H28N6O3/c1-32-20-10-9-17-12-18(24(31)25-22(17)13-20)14-29(15-21-8-5-11-33-21)16-23-26-27-28-30(23)19-6-3-2-4-7-19/h5,8-13,19H,2-4,6-7,14-16H2,1H3,(H,25,31)
InChIKeyJWLTXKASOAYFAT-UHFFFAOYSA-N
XLogP3.82
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171706
7-[[(1-cyclopentyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1465365
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3203525
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170879
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171210
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3186331
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1170993
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 40602144
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4688485
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171104
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171400

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 654016) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is JWLTXKASOAYFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-32-20-10-9-17-12-18(24(31)25-22(17)13-20)14-29(15-21-8-5-11-33-21)16-23-26-27-28-30(23)19-6-3-2-4-7-19/h5,8-13,19H,2-4,6-7,14-16H2,1H3,(H,25,31).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 448.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 654016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).